[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-[4-(1,3-thiazol-4-ylmethoxy)phenyl]methanone

C23H24N2O4S — CID 40953818

IUPAC[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-[4-(1,3-thiazol-4-ylmethoxy)phenyl]methanone
SMILESCOc1ccc(OC)c([C@@H]2CCCN2C(=O)c2ccc(OCc3cscn3)cc2)c1
InChIInChI=1S/C23H24N2O4S/c1-27-19-9-10-22(28-2)20(12-19)21-4-3-11-25(21)23(26)16-5-7-18(8-6-16)29-13-17-14-30-15-24-17/h5-10,12,14-15,21H,3-4,11,13H2,1-2H3/t21-/m0/s1
InChIKeyXPGWFWOBOHWZGF-NRFANRHFSA-N
MW424.52 g/mol
LogP4.72
Rot. Bonds7

About [(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-[4-(1,3-thiazol-4-ylmethoxy)phenyl]methanone

[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-[4-(1,3-thiazol-4-ylmethoxy)phenyl]methanone (PubChem CID 40953818) has the molecular formula C23H24N2O4S and a molecular weight of 424.52 g/mol. Its IUPAC name is [(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-[4-(1,3-thiazol-4-ylmethoxy)phenyl]methanone.

Molecular Properties

Compound Name[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-[4-(1,3-thiazol-4-ylmethoxy)phenyl]methanone
PubChem CID40953818
Molecular FormulaC23H24N2O4S
Molecular Weight424.52 g/mol
Exact Mass424.15
IUPAC Name[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-[4-(1,3-thiazol-4-ylmethoxy)phenyl]methanone
SMILESCOc1ccc(OC)c([C@@H]2CCCN2C(=O)c2ccc(OCc3cscn3)cc2)c1
InChIInChI=1S/C23H24N2O4S/c1-27-19-9-10-22(28-2)20(12-19)21-4-3-11-25(21)23(26)16-5-7-18(8-6-16)29-13-17-14-30-15-24-17/h5-10,12,14-15,21H,3-4,11,13H2,1-2H3/t21-/m0/s1
InChIKeyXPGWFWOBOHWZGF-NRFANRHFSA-N
XLogP4.72
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-[4-(1,3-thiazol-4-ylmethoxy)phenyl]methanone with MolForge

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Related Compounds

[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]methanone
CID 29365042
[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-[4-[(R)-methylsulfinyl]phenyl]methanone
CID 41328133
[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-[4-[(S)-methylsulfinyl]phenyl]methanone
CID 41328131
4-[4-[2-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]phenoxy]benzamide
CID 56545543
3H-benzimidazol-5-yl-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methanone
CID 29364445
(3,4-dimethoxyphenyl)-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone
CID 46636697
(4-methoxyphenyl)-[4-[3-methoxy-4-(1,3-thiazol-4-ylmethoxy)benzoyl]piperazin-1-yl]methanone
CID 37435693
(3-chloro-5-methoxy-4-propoxyphenyl)-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methanone
CID 46636899
[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-(thiadiazol-5-yl)methanone
CID 94149807
[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-(thiadiazol-5-yl)methanone
CID 94149806
[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-(3-fluorophenyl)methanone
CID 43033960
[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-(4-ethylthiadiazol-5-yl)methanone
CID 51594322

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-[4-(1,3-thiazol-4-ylmethoxy)phenyl]methanone?
The IUPAC name of [(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-[4-(1,3-thiazol-4-ylmethoxy)phenyl]methanone (CID 40953818) is [(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-[4-(1,3-thiazol-4-ylmethoxy)phenyl]methanone.
What is the SMILES notation for [(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-[4-(1,3-thiazol-4-ylmethoxy)phenyl]methanone?
The canonical SMILES for [(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-[4-(1,3-thiazol-4-ylmethoxy)phenyl]methanone is COc1ccc(OC)c([C@@H]2CCCN2C(=O)c2ccc(OCc3cscn3)cc2)c1.
What is the InChIKey of [(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-[4-(1,3-thiazol-4-ylmethoxy)phenyl]methanone?
The InChIKey is XPGWFWOBOHWZGF-NRFANRHFSA-N. The full InChI is InChI=1S/C23H24N2O4S/c1-27-19-9-10-22(28-2)20(12-19)21-4-3-11-25(21)23(26)16-5-7-18(8-6-16)29-13-17-14-30-15-24-17/h5-10,12,14-15,21H,3-4,11,13H2,1-2H3/t21-/m0/s1.
What are the key properties of [(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-[4-(1,3-thiazol-4-ylmethoxy)phenyl]methanone?
[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-[4-(1,3-thiazol-4-ylmethoxy)phenyl]methanone has a molecular weight of 424.52 g/mol, XLogP of 4.72, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-[4-(1,3-thiazol-4-ylmethoxy)phenyl]methanone is sourced from PubChem (CID 40953818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).